src known mol similarity mol smiles qed logP SAS rings kinase inhibition likeliness
0 Mol [1.0] Mol C[S@@](=O)c1ccc(-c2nc(-c3ccnnc3)c(-c3ccc(F)cc3)[nH]2)cc1 0.709527 2.560076 2.763322 4 0.805595
1 Mol [0.9631067961165048] Mol Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.812670 2.803140 2.415127 4 0.800810
2 Mol [0.9525316455696202] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
3 Mol [0.9335142469470827] Mol Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 0.648843 2.528773 3.556390 4 0.786036
4 Mol [0.9122098890010091] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
5 Mol [0.9105760963026656] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
6 Mol [0.9077901430842608] Mol C[S@@](=O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1 0.693247 2.498708 3.629723 4 0.800488
7 Mol [0.9036742800397219] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
8 Mol [0.8751418842224744] Mol N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 0.582066 3.453236 4.511770 4 0.832190
9 Mol [0.8751418842224744] Mol N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 0.582066 3.453236 4.511770 4 0.832190
10 Mol [0.8729729729729729] Mol Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.812670 2.803140 2.415127 4 0.800810
11 Mol [0.8715313463514902] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
12 Mol [0.864314789687924] Mol Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 0.648843 2.528773 3.556390 4 0.786036
13 Mol [0.8641975308641975] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
14 Mol [0.8505747126436781] Mol C[C@@H](C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1 0.789802 3.119093 1.773532 4 0.800611
15 Mol [0.8269230769230769] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
16 Mol [0.8228460793804453] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
17 Mol [0.8197725284339458] Mol Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.812670 2.803140 2.415127 4 0.800810
18 Mol [0.812254516889238] Mol CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(C)n2)c1 0.511693 2.495788 5.669147 5 0.771803
19 Mol [0.8091743119266055] Mol Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 0.812670 2.803140 2.415127 4 0.793690
20 Mol [0.8091743119266055] Mol Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 0.812670 2.803140 2.415127 4 0.793690
21 Mol [0.8064257028112449] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
22 Mol [0.8047464940668824] Mol N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 0.582066 3.453236 4.511770 4 0.832190
23 Mol [0.8011527377521613] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
24 Mol [0.7972251867662753] Mol N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 0.582066 3.453236 4.511770 4 0.832190
25 Mol [0.7824267782426778] Mol N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 0.582066 3.453236 4.511770 4 0.832190
26 Mol [0.779707495429616] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
27 Mol [0.7676282051282052] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
28 Mol [0.7672493100275989] Mol Cc1ccn(-c2ccc(C(C)(F)F)cc2)c(=O)c1-c1ccc2cc(O)ncc2c1 0.773249 2.760402 2.523284 4 0.781500
29 Mol [0.764642082429501] Mol c1ccc(-c2cccc(Oc3ncnc4c3cc(cc34)OCO3)c2)cc1 0.582066 3.453236 4.511770 5 0.847750
30 Mol [0.7606382978723404] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
31 Mol [0.7529880478087649] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
32 Mol [0.750388802488336] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
33 Mol [0.7491007194244604] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
34 Mol [0.7468253968253968] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
35 Mol [0.7463414634146341] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
36 Mol [0.742714404662781] Mol Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 0.812670 2.803140 2.415127 4 0.793690
37 Mol [0.7383259911894273] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
38 Mol [0.7318777292576419] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
39 Mol [0.7289272030651341] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
40 Mol [0.7289272030651341] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
41 Mol [0.7248475609756098] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
42 Mol [0.7243346007604563] Mol Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 0.773249 2.760402 2.523284 4 0.788643
43 Mol [0.7217235188509874] Mol C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 0.618172 2.645624 3.611880 4 0.778794
44 Mol [0.7177280550774526] Mol Fc1ccc(COc2ncnc3c2cnn3C[C@H](Cl)c2ccc(Br)cc2)cc1F 0.709527 2.560076 2.763322 4 0.846183
45 Mol [0.7112387202625102] Mol Fc1ccc(COc2ncnc3c2cnn3C[C@H](Cl)c2ccc(Br)cc2)cc1F 0.709527 2.560076 2.763322 4 0.846183
46 Mol [0.7097872340425532] Mol C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 0.582066 3.453236 4.511770 4 0.858060
47 Mol [0.7088607594936709] Mol C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 0.618172 2.645624 3.611880 4 0.778794
48 Mol [0.7088607594936709] Mol C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 0.618172 2.645624 3.611880 4 0.778794
49 Mol [0.7066436583261432] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
50 Mol [0.7066436583261432] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
51 Mol [0.7035775127768313] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
52 Mol [0.687] Mol C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 0.618172 2.645624 3.611880 4 0.818496
53 Mol [0.6836065573770492] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
54 Mol [0.6825795644891123] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
55 Mol [0.6795162509448224] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
56 Mol [0.6730575176589304] Mol C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 0.618172 2.645624 3.611880 4 0.818496
57 Mol [0.6730575176589304] Mol C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 0.618172 2.645624 3.611880 4 0.818496
58 Mol [0.6618819776714514] Mol Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 0.789759 3.120557 2.191082 4 0.824512
59 Mol [0.6614420062695925] Mol COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 0.618172 2.645624 3.611880 4 0.828369
60 Mol [0.6448345712356516] Mol COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 0.709527 2.560076 2.763322 4 0.791833
61 Mol [0.634527687296417] Mol COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 0.709527 2.560076 2.763322 4 0.791833
62 Mol [0.6310452418096724] Mol COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 0.618172 2.645624 3.611880 4 0.828369
63 Mol [0.6270523846755277] Mol CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.582066 3.453236 4.511770 4 0.771524
64 Mol [0.6256938937351308] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
65 Mol [0.6236559139784946] Mol COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 0.582066 3.453236 4.511770 4 0.822500
66 Mol [0.6208791208791209] Mol COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 0.618172 2.645624 3.611880 4 0.828369
67 Mol [0.6201427438540841] Mol Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.812670 2.803140 2.415127 4 0.800810
68 Mol [0.59734219269103] Mol COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 0.709527 2.560076 2.763322 4 0.791833
69 Mol [0.5907894736842105] Mol Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1CNC(C)c1 0.837081 4.329537 2.430174 5 0.773214
70 Mol [0.582089552238806] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
71 Mol [0.5786993402450519] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
72 Mol [0.5786314525810324] Mol Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc2ccccc2nc1 0.801881 4.739956 1.893492 4 0.736596
73 Mol [0.5759625390218522] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
74 Mol [0.5752636625119847] Mol Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 0.648843 2.528773 3.556390 4 0.786036
75 Mol [0.5751724137931035] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
76 Mol [0.5750174459176552] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
77 Mol [0.5745276417074877] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
78 Mol [0.5737451737451738] Mol COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 0.618172 2.645624 3.611880 4 0.828369
79 Mol [0.5727611940298507] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
80 Mol [0.5720620842572062] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
81 Mol [0.5718270571827058] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
82 Mol [0.5711592836946278] Mol COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 0.836239 3.357318 2.011011 4 0.800881
83 Mol [0.5710332103321033] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
84 Mol [0.568738229755179] Mol Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 0.648843 2.528773 3.556390 4 0.786036
85 Mol [0.5677731673582296] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
86 Mol [0.5652173913043478] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
87 Mol [0.5645896656534954] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
88 Mol [0.563858695652174] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
89 Mol [0.5630550621669627] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
90 Mol [0.5626666666666666] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
91 Mol [0.5624548736462094] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
92 Mol [0.5624548736462094] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
93 Mol [0.5609756097560976] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
94 Mol [0.5609756097560976] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
95 Mol [0.5609756097560976] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
96 Mol [0.5608888888888889] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
97 Mol [0.5604311008468053] Mol COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 0.618172 2.645624 3.611880 4 0.828369
98 Mol [0.5578571428571428] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
99 Mol [0.5572052401746724] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
100 Mol [0.5553956834532374] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
101 Mol [0.5546666666666666] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
102 Mol [0.5541158536585366] Mol CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.582066 3.453236 4.511770 4 0.771524
103 Mol [0.5540641312453393] Mol Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.812670 2.803140 2.415127 4 0.800810
104 Mol [0.55394641564084] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
105 Mol [0.5538132573057734] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
106 Mol [0.5538132573057734] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
107 Mol [0.5517241379310345] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
108 Mol [0.5497335701598579] Mol COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 0.836239 3.357318 2.011011 4 0.800881
109 Mol [0.5487012987012987] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
110 Mol [0.5485008818342152] Mol COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 0.836239 3.357318 2.011011 4 0.800881
111 Mol [0.5482587064676617] Mol CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 0.718099 4.269790 -0.023583 4 0.763474
112 Mol [0.5470588235294118] Mol CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 0.582066 3.453236 4.511770 4 0.771524
113 Mol [0.5459227467811159] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
114 Mol [0.5431773236651285] Mol Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 0.693247 2.498708 3.629723 5 0.805611
115 Mol [0.5430711610486891] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
116 Mol [0.5412221144519883] Mol CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 0.718099 4.269790 -0.023583 4 0.763474
117 Mol [0.5409219190968956] Mol CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 0.718099 4.269790 -0.023583 4 0.763474
118 Mol [0.540133779264214] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
119 Mol [0.5398981324278438] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
120 Mol [0.5394853593611357] Mol Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 0.648843 2.528773 3.556390 4 0.786036
121 Mol [0.5391737891737892] Mol COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 0.582066 3.453236 4.511770 4 0.822500
122 Mol [0.5380997177798683] Mol CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 0.718099 4.269790 -0.023583 4 0.763474
123 Mol [0.5364751452550033] Mol COc1cccc(-c2c(O[C@H]3CCN(C(N)=O)CC3)c3ncnc(O)c32)c1 0.528532 2.861050 5.353921 4 0.767083
124 Mol [0.5336538461538461] Mol CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 0.718099 4.269790 -0.023583 4 0.763474
125 Mol [0.529567519858782] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
126 Mol [0.5278900565885206] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
127 Mol [0.5267341040462428] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
128 Mol [0.5263157894736842] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
129 Mol [0.5255354200988468] Mol COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 0.836239 3.357318 2.011011 4 0.800881
130 Mol [0.5247895229186156] Mol Cl(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(F)cc1 0.802754 4.453978 1.994952 4 0.757125
131 Mol [0.5245641838351822] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
132 Mol [0.5220913107511046] Mol COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 0.582066 3.453236 4.511770 4 0.822500
133 Mol [0.5215243472124206] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
134 Mol [0.5202808112324493] Mol CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 0.821471 2.730201 2.924359 4 0.823833
135 Mol [0.5196078431372549] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
136 Mol [0.5194805194805194] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
137 Mol [0.5179240235420011] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
138 Mol [0.5161821173889194] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
139 Mol [0.5140237324703344] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
140 Mol [0.5136157337367625] Mol CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 0.821471 2.730201 2.924359 4 0.823833
141 Mol [0.5082508250825083] Mol C1ccccc(C)c1Oc1cc(C)c2nc(NC(=O)c3ccccc3)nnc2c1 0.693247 2.498708 3.629723 4 0.794857
142 Mol [0.4991624790619765] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
143 Mol [0.4991587212563096] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
144 Mol [0.49305169538632576] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
145 Mol [0.49029126213592233] Mol CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 0.821471 2.730201 2.924359 4 0.823833
146 Mol [0.4859887910328263] Mol CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 0.821471 2.730201 2.924359 4 0.823833
147 Mol [0.48321408915795266] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
148 Mol [0.4821981424148607] Mol CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 0.821471 2.730201 2.924359 4 0.823833
149 Mol [0.4817880794701987] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
150 Mol [0.4811946902654867] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
151 Mol [0.48011363636363635] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
152 Mol [0.47988505747126436] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
153 Mol [0.4714285714285714] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
154 Mol [0.47091800981079185] Mol C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 0.518739 2.583386 5.711228 4 0.891891
155 Mol [0.4668141592920354] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
156 Mol [0.4626038781163435] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
157 Mol [0.46102819237147596] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
158 Mol [0.46092307692307694] Mol COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 0.709527 2.560076 2.763322 4 0.791833
159 Mol [0.45710627400768244] Mol CCOC(=O)C[C@@H]1C[C@@H](c2cc(-c3ccc(F)cc3)c3c(=O)ncc3n2)C1=O 0.814616 2.897929 3.830811 4 0.733397
160 Mol [0.45419211549139366] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
161 Mol [0.45396600566572237] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
162 Mol [0.4515905947441217] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
163 Mol [0.4500998003992016] Mol Cl(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ccnc4ccccc34)cc2)c(F)cc1 0.522453 2.355392 5.398832 4 0.845766
164 Mol [0.4477498093058734] Mol C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 0.618172 2.645624 3.611880 4 0.778794
165 Mol [0.44202389318341534] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
166 Mol [0.43993231810490696] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
167 Mol [0.43495475113122173] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
168 Mol [0.43478260869565216] Mol OCC(Nc1cccc(/c2nccc(-c3cccnc3)n2)c1)c1cccs1 0.582066 3.453236 4.511770 4 0.869905
169 Mol [0.4338807260155575] Mol c1ccc(-c2cccc(Oc3ncnc4c3cc(cc34)OCO3)c2)cc1 0.582066 3.453236 4.511770 5 0.847750
170 Mol [0.4214939024390244] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
171 Mol [0.4146825396825397] Mol CCOC(=O)C[C@@H]1C[C@@H](c2cc(-c3ccc(F)cc3)c3c(=O)ncc3n2)C1=O 0.814616 2.897929 3.830811 4 0.733397
172 Mol [0.4095052083333333] Mol Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1CNC(C)c1 0.837081 4.329537 2.430174 5 0.773214
173 Mol [0.40523338048090524] Mol COc1cc(C2=C(c3cn(C(=O)NCc(F)cc4ccccc43)C)C2=O)cc(OC)c1OC 0.618172 2.645624 3.611880 4 0.774782
174 Mol [0.4028011204481793] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
175 Mol [0.39980059820538383] Mol Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Nc1nc2ccccc2nc1 0.520232 2.229788 3.986566 4 0.818238
176 Mol [0.39151943462897526] Mol COc1cc(C2=C(c3cn(C(=O)NCc(F)cc4ccccc43)C)C2=O)cc(OC)c1OC 0.618172 2.645624 3.611880 4 0.774782
177 Mol [0.3749271137026239] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
178 Mol [0.369281045751634] Mol COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)ccc2c1 0.693247 2.498708 3.629723 4 0.772905
179 Mol [0.3687031082529475] Mol COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 0.709527 2.560076 2.763322 4 0.790969
180 Mol [0.36623748211731044] Mol COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 0.773249 2.760402 2.523284 4 0.821857
181 Mol [0.3437738731856379] Mol Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2c1=C 0.814616 2.897929 3.830811 4 0.746365
182 Mol [0.3431603773584906] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
183 Mol [0.3431516936671576] Mol COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(Cl)c4C(F)(F)F)c3)cs2)cc1 0.814616 2.897929 3.830811 4 0.744310
184 Mol [0.34279475982532753] Mol COc1ccc(Cl)c(-c2ncnc3cc(OC(N4C)CC4)cc(OC(C)C)c23)n1 0.710142 2.759610 3.436126 4 0.773833
185 Mol [0.3385345997286296] Mol COc1ccc(NC(C=O)Oc2c(C)cccc2C)c2c1ccncc1cccn12 0.563628 3.441104 4.745130 4 0.822733
186 Mol [0.33811475409836067] Mol Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1-c1nc2ccccc2n1-c1cc(O)n1 0.821471 2.730201 2.924359 5 0.800890
187 Mol [0.3367756741250717] Mol Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 0.563628 3.441104 4.745130 5 0.732357
188 Mol [0.32419465387251545] Mol Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2n1-c1CNC(C)C1 0.814616 2.897929 3.830811 5 0.804286
189 Mol [0.3068340306834031] Mol Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1-c1nc2ccccc2n1-c1cc(O)n1 0.821471 2.730201 2.924359 5 0.800890
190 Mol [0.3055555555555556] Mol C1ccccc(C)c1Oc1cc(C)c2nc(NC(=O)c3ccccc3)nnc2c1 0.693247 2.498708 3.629723 4 0.794857